3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 788732
• 分子式: C19H24F3N5O
• 平均质量: 395.4219696
• 单一同位素质量: 395.19329507
• SMILES: C(c1ccc(NC(=O)CCC2CN(CCn3cnnc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C19H24F3N5O/c20-19(21,22)16-4-6-17(7-5-16)25-18(28)8-3-15-2-1-9-26(12-15)10-11-27-13-23-24-14-27/h4-7,13-15H,1-3,8-12H2,(H,25,28)
• InChIKey: APVURTKLZCBXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.834799
• LogD (pH = 7.4): 0.85103023
• Log P: 2.2330296
• 摩尔折射率: 103.8768 cm^3
• 极化性: 37.271828 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8